MMsINC Database Search


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MMsINC code: MMs03038378

Type: Neutral
Formula: C₁₆H₁₂N₂O₃

SMILES:

O=Cc1c2cc([N+](=O)[O-])ccc2[nH]c1-c1ccccc1C

InChI:

InChI=1/C16H12N2O3/c1-10-4-2-3-5-12(10)16-14(9-19)13-8-11(18(20)21)6-7-15(13)17-16/h2-9,17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4724 kcal/mol

Physical Properties
Molecular Weight: 280.283 g/mol	logS: -5.34022	SlogP: 3.86402	Reactive groups: 1

Topological Properties
Globularity: 0.08539	Sterimol/B1: 2.33736	Sterimol/B2: 2.85741	Sterimol/B3: 4.67446
Sterimol/B4: 5.74754	Sterimol/L: 15.5501

Surface and Volume Properties
Accessible surface: 484.41	Positive charged surface: 221.252	Negative charged surface: 257.885	Volume: 255.75
Hydrophobic surface: 336.295	Hydrophilic surface: 148.115

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.